Molecular orbital calculations of the optical properties of Congo Red and Cibacron Blue and their complexes with proteins

1983 ◽  
Vol 87 (8) ◽  
pp. 1329-1337 ◽  
Author(s):  
Robert A. Edwards ◽  
Robert W. Woody
Keyword(s):  
Optical Properties ◽  
Molecular Orbital ◽  
Congo Red ◽  
Molecular Orbital Calculations ◽  
Cibacron Blue

Preparation and electrochemical and optical properties of α-octaalkylphthalocyanines with four fused TTF units

2011 ◽  
Vol 15 (07n08) ◽  
pp. 547-554 ◽  
Author(s):  
Takeshi Kimura ◽  
Toshiharu Namauo ◽  
Kaori Amano ◽  
Nobuhiro Takahashi ◽  
Yutaka Takaguchi ◽  
...  
Keyword(s):  
Cyclic Voltammetry ◽  
Optical Properties ◽  
Absorption Spectrum ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Maldi Tof Ms ◽  
H Nmr ◽  
Maldi Tof ◽  
Tof Ms

3,6-Dialkylphthalonitriles (6a) and (6b) with a fused TTF unit at 4,5-positions were prepared from dialkyltetrabromobenzenes via five step reactions (alkyl: butyl and octyl). Compounds 6a and 6b were treated with lithium in n-hexanol at 120 °C for 3 h to produce α-octaalkyltetrakis(tetrathiafulvaleno)phthalocyanines (8a) and (8b), respectively. The structure of the products was determined by 1H NMR, FAB MS, and MALDI TOF MS. The 1H NMR measurement was performed in chloroform-d at around 55 °C because of their higher aggregative property. Electrochemical and optical properties of 8a and 8b were examined by cyclic voltammetry and UV-vis and MCD spectroscopy. Molecular orbital calculations succeeded in reproducing the observed absorption spectrum of tetrakis(tetrathiafulvaleno)phthalocyanine.

Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

2020 ◽  
Vol 140 (11) ◽  
pp. 529-533
Author(s):  
Pasika Temeepresertkij ◽  
Saranya Yenchit ◽  
Michio Iwaoka ◽  
Satoru Iwamori
Keyword(s):  
Methylene Blue ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations

A pairwise additivity scheme for conformational energies of substituted ethanes

1975 ◽  
Vol 343 (1632) ◽  
pp. 1-10 ◽  
Keyword(s):  
Large Deviations ◽  
Ab Initio ◽  
Dihedral Angle ◽  
Molecular Orbital ◽  
Methyl Groups ◽  
Molecular Orbital Calculations ◽  
Linear Combinations ◽  
Strongly Interacting ◽  
Conformational Energies

Ab initio molecular orbital calculations are used to explore additivity in the conformational energies of poly-substituted ethanes in terms of conformational energies of ethane and appropriate mono- and 1,2-di-substituted derivatives. Such relations would allow complex calculations for poly-substituted ethanes to be replaced by much simpler ones on a small number of parent molecules. General expressions for the linear combinations are derived from the assumption that interactions between vicinal substituents are pairwise additive and depend only on the vicinal dihedral angle. The additivity scheme is tested for 15 ethanes, di-, tri- or tetrasubstituted by cyano and methyl groups and for a smaller number of fluoroethanes. Additivity applies to within 0.1- 0.3 k J mol -1 in the methylethanes and mostly to within about 0.7- 0.8 kJ mol -1 in cyanoethanes. Large deviations are found among the geminally substituted fluoroethanes. It is suggested that the additivity approximation is most successful in the absence of strongly interacting geminal groups. Predictions are made of conformational energies of ten hexa(cyano- and methyl-) substituted ethanes.

ChemInform Abstract: MOLECULAR ORBITAL CALCULATIONS ON THE C2H4SH+ CATION

1976 ◽  
Vol 7 (10) ◽  
pp. no-no
Author(s):  
JAMES W. GORDON ◽  
GEORGE H. SCHMID ◽  
IMRE G. CSIZMADIA
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations
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